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首页> 外文期刊>Nucleic acids research >BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

机译：BindingDB在2015年：药物化学，计算化学和系统药理学的公共数据库

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BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents. BindingDB provides many ways to browse and search for data of interest, including an advanced search tool, which can cross searches of multiple query types, including text, chemical structure, protein sequence and numerical affinities. The PDB and PubMed provide links to data in BindingDB, and vice versa; and BindingDB provides links to pathway information, the ZINC catalog of available compounds, and other resources. The BindingDB website offers specialized tools that take advantage of its large data collection, including ones to generate hypotheses for the protein targets bound by a bioactive compound, and for the compounds bound by a new protein of known sequence; and virtual compound screening by maximal chemical similarity, binary kernel discrimination, and support vector machine methods. Specialized data sets are also available, such as binding data for hundreds of congeneric series of ligands, drawn from BindingDB and organized for use in validating drug design methods. BindingDB offers several forms of programmatic access, and comes with extensive background material and documentation. Here, we provide the first update of BindingDB since 2007, focusing on new and unique features and highlighting directions of importance to the field as a whole.
机译：BindingDB，www.bindingdb.org，是实验性蛋白质-小分子相互作用数据的可公开访问的数据库。它收集了超过一百万个数据条目，主要来自科学文章以及越来越多的美国专利。 BindingDB提供了许多浏览和搜索感兴趣数据的方法，其中包括一个高级搜索工具，该工具可以交叉搜索多种查询类型，包括文本，化学结构，蛋白质序列和数值亲和力。 PDB和PubMed提供对BindingDB中数据的链接，反之亦然; BindingDB提供到途径信息，可用化合物的ZINC目录以及其他资源的链接。 BindingDB网站提供了利用其大数据收集的专门工具，其中包括针对与生物活性化合物结合的蛋白质靶标以及与已知序列的新蛋白质结合的化合物产生假设的工具;通过最大的化学相似性，二元核识别和支持向量机方法进行虚拟化合物筛选。也可以使用专门的数据集，例如从BindingDB提取并组织用于验证药物设计方法的数百个同类配体系列的结合数据。 BindingDB提供了几种形式的程序化访问，并附带了大量的背景材料和文档。在这里，我们提供了自2007年以来BindingDB的首次更新，着重于新功能和独特功能，并突出了整个领域的重要方向。

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